(3S,4S)-4-({[3-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-3-ol

• ChemBase编号: 629931
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: C(c1c(NC[C@H]2[C@H](O)CNCC2)nccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)9-2-1-4-17-11(9)18-6-8-3-5-16-7-10(8)19/h1-2,4,8,10,16,19H,3,5-7H2,(H,17,18)/t8-,10+/m0/s1
• InChIKey: GLVRVFGNMVEUQT-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-({[3-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-({[3-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-({[3-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.54643
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8074248
• LogD (pH = 7.4): -1.5144162
• Log P: 0.77166957
• 摩尔折射率: 66.6192 cm^3
• 极化性: 24.20492 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -1.59
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3